CID 1938076

573950-40-0

Structural Information

Molecular Formula
C22H27N3O2S2
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2CC
InChI
InChI=1S/C22H27N3O2S2/c1-5-7-8-16-9-11-17(12-10-16)23-18(26)13-28-22-24-20-19(14(3)15(4)29-20)21(27)25(22)6-2/h9-12H,5-8,13H2,1-4H3,(H,23,26)
InChIKey
HALHMNYPIXWLCO-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.15448 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16176 201.1
[M+Na]+ 452.14370 211.3
[M-H]- 428.14720 206.6
[M+NH4]+ 447.18830 212.8
[M+K]+ 468.11764 203.1
[M+H-H2O]+ 412.15174 193.3
[M+HCOO]- 474.15268 212.3
[M+CH3COO]- 488.16833 230.4
[M+Na-2H]- 450.12915 198.2
[M]+ 429.15393 210.6
[M]- 429.15503 210.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.